8-methylquinoline-2-carboxylic acid

• ChemBase ID: 236954
• Molecular Formular: C11H9NO2
• Molecular Mass: 187.19466
• Monoisotopic Mass: 187.06332853
• SMILES: n1c2c(cccc2ccc1C(=O)O)C
• Canonical SMILES: OC(=O)c1ccc2c(n1)c(C)ccc2
• InChI: InChI=1S/C11H9NO2/c1-7-3-2-4-8-5-6-9(11(13)14)12-10(7)8/h2-6H,1H3,(H,13,14)
• InChIKey: NVWDRVVQHUVVER-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-methylquinoline-2-carboxylic acid
• IUPAC Traditional name: 8-methylquinoline-2-carboxylic acid
• Synonyms: 8-methylquinoline-2-carboxylic acid

Database IDs

• MDL Number: MFCD18448367
• PubChem SID: 164292864
• PubChem CID: 12395203

CALCULATED PROPERTIES

• Acid pKa: 1.1749756
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.88320774
• LogD (pH = 7.4): -0.5809085
• Log P: 1.5524725
• Molar Refractivity: 51.9047 cm^3
• Polarizability: 21.044104 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.882

Product Information

• Purity: 95%